Fine control of lattice thermal conductivity in low-dimensional materials
Fine control of lattice thermal conductivity in low-dimensional materials
Optimal regulation of lattice thermal conductivity in low-dimensional materials is fundamental to obtain highly efficient miniaturized devices. To this aim, we use quantum-mechanical based analyses to understand how atomic type and structural geometry determine electron density and lattice dynamic features ruling the thermal conduction. As a case study, we consider layered van der Waals transition metal dichalcogenides with a finite number of layers. We find that a large thermal conductivity is realized when the atomic bonds display highly covalent character, promoting fast motions of the cations in correspondence of the low-frequency phonon band. Such an effect is the result of the entangled electronic and phonon features, which are captured by the covalency and cophonicity metric. The investigation protocol that we present has general applicability and can be used to design novel thermal low-dimensional materials irrespective of the kind of atomic topology and chemical composition.
Cammarata, Antonio
d9f02172-7364-4d80-a32b-03d2d7970257
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
11 January 2021
Cammarata, Antonio
d9f02172-7364-4d80-a32b-03d2d7970257
Polcar, Tomas
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
Cammarata, Antonio and Polcar, Tomas
(2021)
Fine control of lattice thermal conductivity in low-dimensional materials.
Physical Review B, 103 (3), [035406].
(doi:10.1103/PhysRevB.103.035406).
Abstract
Optimal regulation of lattice thermal conductivity in low-dimensional materials is fundamental to obtain highly efficient miniaturized devices. To this aim, we use quantum-mechanical based analyses to understand how atomic type and structural geometry determine electron density and lattice dynamic features ruling the thermal conduction. As a case study, we consider layered van der Waals transition metal dichalcogenides with a finite number of layers. We find that a large thermal conductivity is realized when the atomic bonds display highly covalent character, promoting fast motions of the cations in correspondence of the low-frequency phonon band. Such an effect is the result of the entangled electronic and phonon features, which are captured by the covalency and cophonicity metric. The investigation protocol that we present has general applicability and can be used to design novel thermal low-dimensional materials irrespective of the kind of atomic topology and chemical composition.
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Published date: 11 January 2021
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Funding Information:
This work has been done with the support of the Czech Science Foundation (Project No. 17-24164Y) and the project “Novel nanostructures for engineering applications” No. CZ.02.1.01/0.0/0.0/16_026/0008396. This work was supported by The Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project “e-Infrastructure CZ-LM2018140.” The use of vesta software is also acknowledged.
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© 2021 American Physical Society.
Copyright:
Copyright 2021 Elsevier B.V., All rights reserved.
Identifiers
Local EPrints ID: 454512
URI: http://eprints.soton.ac.uk/id/eprint/454512
ISSN: 2469-9950
PURE UUID: 7b45158b-dd3f-482d-ad95-47a1e9b85577
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Date deposited: 14 Feb 2022 17:43
Last modified: 18 Mar 2024 03:19
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Author:
Antonio Cammarata
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